Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 6wn6.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "f52d413e9edbd6fb0e7a087cb0cc1cd8",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 116.576,
    "b": 116.576,
    "c": 247.725,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97923],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.860],
    "number_observations": 2113171,
    "number_observations_unique": 143197,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "R(meas)",
        "value": 0.104
      },
      {
        "type": "R(pim)",
        "value": 0.027
      },
      {
        "type": "I/SigI",
        "value": 8.300
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 14.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.890,1.860],
      "number_observations_unique": 7069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.939
        },
        {
          "type": "R(meas)",
          "value": 0.972
        },
        {
          "type": "R(pim)",
          "value": 0.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.913
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.890],
      "number_observations_unique": 7023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.810
        },
        {
          "type": "R(meas)",
          "value": 0.838
        },
        {
          "type": "R(pim)",
          "value": 0.215
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.924
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.930],
      "number_observations_unique": 7086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.660
        },
        {
          "type": "R(meas)",
          "value": 0.684
        },
        {
          "type": "R(pim)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.960],
      "number_observations_unique": 7064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.545
        },
        {
          "type": "R(meas)",
          "value": 0.564
        },
        {
          "type": "R(pim)",
          "value": 0.145
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.000],
      "number_observations_unique": 7077,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.452
        },
        {
          "type": "R(meas)",
          "value": 0.468
        },
        {
          "type": "R(pim)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 7058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.387
        },
        {
          "type": "R(meas)",
          "value": 0.401
        },
        {
          "type": "R(pim)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.090],
      "number_observations_unique": 7073,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.321
        },
        {
          "type": "R(meas)",
          "value": 0.332
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.150],
      "number_observations_unique": 7131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "R(meas)",
          "value": 0.280
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.210],
      "number_observations_unique": 7068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "R(meas)",
          "value": 0.234
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.270],
      "number_observations_unique": 7114,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.209
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.340],
      "number_observations_unique": 7146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.430],
      "number_observations_unique": 7089,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.167
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.520],
      "number_observations_unique": 7144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.640],
      "number_observations_unique": 7154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.780],
      "number_observations_unique": 7147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.180,2.950],
      "number_observations_unique": 7225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.180],
      "number_observations_unique": 7208,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.010,3.500],
      "number_observations_unique": 7279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.050,4.010],
      "number_observations_unique": 7340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.300
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.050],
      "number_observations_unique": 7702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 13.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.860	5.050	1.890
R(merge)	0.1010	0.0510	0.8100
R(meas)	0.1040	0.0530	0.8380
R(pim)	0.0270	0.0140	0.2150
CC(1/2)	-	0.999	0.924
Completeness [%]	100.0	99.7	100.0
Multiplicity	14.8	13.4	14.9

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.050	0.0510	0.0530	0.0140	0.999	99.7	13.4
5.050	-	4.010	0.0420	0.0440	0.0110	1.000	100.0	14.3
4.010	-	3.500	0.0490	0.0510	0.0130	0.999	100.0	14.6
3.500	-	3.180	0.0660	0.0690	0.0180	0.999	100.0	14.7
3.180	-	2.950	0.0780	0.0810	0.0210	0.999	100.0	14.7
2.950	-	2.780	0.0910	0.0940	0.0240	0.998	100.0	14.8
2.780	-	2.640	0.1170	0.1210	0.0310	0.997	100.0	14.9
2.640	-	2.520	0.1400	0.1450	0.0380	0.996	100.0	14.9
2.520	-	2.430	0.1620	0.1670	0.0430	0.995	100.0	14.9
2.430	-	2.340	0.1870	0.1930	0.0500	0.995	100.0	14.9
2.340	-	2.270	0.2020	0.2090	0.0540	0.994	100.0	14.9
2.270	-	2.210	0.2260	0.2340	0.0600	0.993	100.0	14.9
2.210	-	2.150	0.2710	0.2800	0.0720	0.991	100.0	14.9
2.150	-	2.090	0.3210	0.3320	0.0850	0.985	100.0	14.9
2.090	-	2.050	0.3870	0.4010	0.1030	0.980	100.0	14.9
2.050	-	2.000	0.4520	0.4680	0.1200	0.974	100.0	14.9
2.000	-	1.960	0.5450	0.5640	0.1450	0.969	100.0	14.9
1.960	-	1.930	0.6600	0.6840	0.1750	0.953	100.0	14.9
1.930	-	1.890	0.8100	0.8380	0.2150	0.924	100.0	14.9
1.890	-	1.860	0.9390	0.9720	0.2500	0.913	100.0	14.9